2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine

C32H35F3N4O — CID 163228902

IUPAC2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine
SMILESC1CCCCC1.NC(=O)c1cccc2c1CN(Cc1ccccc1)C2.Nc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H16N2O.C10H7F3N2.C6H12/c17-16(19)14-8-4-7-13-10-18(11-15(13)14)9-12-5-2-1-3-6-12;11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9;1-2-4-6-5-3-1/h1-8H,9-11H2,(H2,17,19);1-5H,(H2,14,15);1-6H2
InChIKeyXZJBXZUCZZSGPP-UHFFFAOYSA-N
MW548.65 g/mol
LogP7.48
Rot. Bonds3

About 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine

2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine (PubChem CID 163228902) has the molecular formula C32H35F3N4O and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound Name2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine
PubChem CID163228902
Molecular FormulaC32H35F3N4O
Molecular Weight548.65 g/mol
Exact Mass548.28
IUPAC Name2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine
SMILESC1CCCCC1.NC(=O)c1cccc2c1CN(Cc1ccccc1)C2.Nc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H16N2O.C10H7F3N2.C6H12/c17-16(19)14-8-4-7-13-10-18(11-15(13)14)9-12-5-2-1-3-6-12;11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9;1-2-4-6-5-3-1/h1-8H,9-11H2,(H2,17,19);1-5H,(H2,14,15);1-6H2
InChIKeyXZJBXZUCZZSGPP-UHFFFAOYSA-N
XLogP7.48
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine (CID 163228902) is 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine is C1CCCCC1.NC(=O)c1cccc2c1CN(Cc1ccccc1)C2.Nc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine?
The InChIKey is XZJBXZUCZZSGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O.C10H7F3N2.C6H12/c17-16(19)14-8-4-7-13-10-18(11-15(13)14)9-12-5-2-1-3-6-12;11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9;1-2-4-6-5-3-1/h1-8H,9-11H2,(H2,17,19);1-5H,(H2,14,15);1-6H2.
What are the key properties of 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine?
2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine has a molecular weight of 548.65 g/mol, XLogP of 7.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dihydroisoindole-4-carboxamide;cyclohexane;2-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 163228902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).